(3-phenyloxetan-3-yl)methanamine

• ChemBase ID: 63936
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(C2(CN)COC2)ccccc1
• Canonical SMILES: NCC1(COC1)c1ccccc1
• InChI: InChI=1S/C10H13NO/c11-6-10(7-12-8-10)9-4-2-1-3-5-9/h1-5H,6-8,11H2
• InChIKey: TVBXQZRCYHWTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyloxetan-3-yl)methanamine
• IUPAC Traditional name: (3-phenyloxetan-3-yl)methanamine
• Synonyms: (3-Phenyloxetan-3-yl)methanamine

Database IDs

• CAS Number: 497239-45-9
• MDL Number: MFCD18251065
• PubChem SID: 162029675
• PubChem CID: 45122473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2377484
• LogD (pH = 7.4): -1.1692836
• Log P: 0.7308104
• Molar Refractivity: 48.1954 cm^3
• Polarizability: 19.110733 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%